| 1 |
Structure and Transport of Solvent Ligated Octahedral Mg-Ion in an Aqueous Battery Electrolyte
Kartha TR, Mallik BS
Journal of Chemical and Engineering Data, 66(3), 1543, 2021 |
| 2 |
Mechanism and Dynamics of Formation of Bisoxo Intermediates and O-O Bond in the Catalytic Water Oxidation Process
Gorantla KR, Mallik BS
Journal of Physical Chemistry A, 125(1), 279, 2021 |
| 3 |
Reaction Mechanism and Free Energy Barriers for the Chemisorption of CO2 by Ionic Entities
Gorantla KR, Mallik BS
Journal of Physical Chemistry A, 124(5), 836, 2020 |
| 4 |
Thermophysical Properties and Angular Jump Dynamics of Water: A Comparative DFT and DFT-Dispersion-Based Molecular Dynamics Study
Priyadarsini A, Dasari S, Mallik BS
Journal of Physical Chemistry A, 124(29), 6039, 2020 |
| 5 |
Structure and Conformational Response of Pure and Lithium-Doped Ionic Liquids to Pressure Alterations from Molecular Dynamics Simulations
Reddy TDN, Mallik BS
Journal of Physical Chemistry B, 124(12), 2436, 2020 |
| 6 |
Structural and Thermophysical Anomalies of Liquid Water: A Tale of Molecules in the Instantaneous Low- and High-Density Regions
Priyadarshin A, Biswas A, Chakraborty D, Mallik BS
Journal of Physical Chemistry B, 124(6), 1071, 2020 |
| 7 |
Conformational Free-Energy Landscapes of Alanine Dipeptide in Hydrated Ionic Liquids from Enhanced Sampling Methods
Dasari S, Mallik BS
Journal of Physical Chemistry B, 124(31), 6728, 2020 |
| 8 |
Connecting Correlated and Uncorrelated Transport to Dynamics of Ionic Interactions in Cyclic Ammonium-Based Ionic Liquids
Reddy TDN, Mallik BS
Journal of Physical Chemistry B, 124(31), 6813, 2020 |
| 9 |
Ionic Dynamics of Hydroxylammonium Ionic Liquids: A Classical Molecular Dynamics Simulation Study
Reddy TDN, Mallik BS
Journal of Physical Chemistry B, 124(24), 4960, 2020 |
| 10 |
Cohesiveness and Nondiffusive Rotational Jump Dynamics of Protic Ionic Liquid from Dispersion-Corrected FPMD Simulations
Biswas A, Dasari S, Mallik BS
Journal of Physical Chemistry B, 124(47), 10752, 2020 |
